N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 371482
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1cc(C#N)ccc1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1cccc(c1)C#N
• InChI: InChI=1S/C16H23N3O2S/c1-3-5-15-11-19(12-16(15)18-22(2,20)21)10-14-7-4-6-13(8-14)9-17/h4,6-8,15-16,18H,3,5,10-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: DTHDWAFCAOBFIH-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-1-(3-cyanobenzyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5452694
• LogD (pH = 7.4): 1.1487286
• Log P: 1.6043031
• Molar Refractivity: 87.5019 cm^3
• Polarizability: 34.837536 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.28
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 5